![CAS 139524-58-6 8-(BENZYLOXYCARBONYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/139524-58-6.gif)
CAS RN: 139524-58-6
8-(BENZYLOXYCARBONYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS139524-58-6
- Purity/Analytical Methods: >99.0%
139524-58-6 / benzyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
139524-58-6
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
C1CN(CCC12OCCO2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H19NO4/c17-14(18-12-13-4-2-1-3-5-13)16-8-6-15(7-9-16)19-10-11-20-15/h1-5H,6-12H2
InChIKey
FFLQVGSTLGQBGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.07
TPSA
48
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
1.6
Consensus LogP
1.89
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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